ARTIST - Thermophysical Properties from Molecular Structure

Overview

The program package ARTIST was developed for the estimation of pure component properties using the most sophisticated methods. It incorporates a large number of different group contribution methods for a multitude of different properties. Using a special coding scheme for molecular structures, ARTIST is able to take into account the chemical neighborhood of the individual groups thus implementing chemical know-how. Special features of some group contribution methods like topological indices and second order group corrections are automatically taken into account. Thus after entering the structure or retrieving it from the large data base included, the tedious task of property estimation can be performed with a single click. To ensure the correctness of the algorithm, the program has already been tested for years during the development of the well known UNIFAC and mod. UNIFAC methods.

It has also proven very helpful for years during the compilation of the Dortmund Data Bank (DDB) pure component data bank. Thousands of data points were automatically estimated and compared to experimental data from literature thus eliminating errors in data input and/or the estimation routines. Structures can be stored in 3D and rotated on the screen. To find components with a similar structural element, a powerful substructure search has been implemented. The whole package utilizes a user-friendly Windows graphical user interface. Results can be copied to the clipboard or automatically sent to Microsoft Excel™ for further processing. Whether you are dealing with process simulation, risk assessment, environmental protection or combinatorial chemistry, this is the package of choice for automatic property estimation.

Major Features

Easy graphical input of molecular structures. New structures can be stored in the integrated data base or on file.

Estimation Models Quality

The quality of several models for estimating pure component properties has been investigated and a data base of mean errors for a wide variety of different component classes has been developed.

Scientific Papers

2009

Estimation of pure component properties. Part 4: Estimation of the saturated liquid viscosity of non-electrolyte organic compounds via group contributions and group interactions

Nannoolal Y., Rarey J., Ramjugernath D.

Journal

Fluid Phase Equilib., 281 (2), 97 119 (2009)

2008

Estimation of the vapour pressure of non-electrolyte organic compounds via group contributions and group interactions

Moller B., Rarey J., Ramjugernath D.

Journal

J.Mol.Liq., 143, 1, 52 63 (2008)

2008

Development of an Improved Group Contribution Method for the Prediction of Vapour Pressures of Organic Compounds, Bruce Moller, MSc. Thesis, 2008

MSc. Thesis, 2008

2008

Estimation of pure component properties: Part 3. Estimation of the vapor pressure of non-electrolyte organic compounds via group contributions and group interactions

Nannoolal Y., Rarey J., Ramjugernath D.

Journal

Fluid Phase Equilib., 269(1-2), 117-133 (2008)

2007

Estimation of pure component properties Part 2. Estimation of critical property data by group contribution

Nannoolal Y., Rarey J., Ramjugernath J.

Journal

Fluid Phase Equilib., 252, 1-2, 1 27 (2007)

2007

Development and Critical Evaluation of Group Contribution Methods for the Estimation of Critical Properties, Liquid Vapour Pressure and Liquid Viscosity of Organic Compounds, Yash Nannoolal, PhD Thesis, 2006

PhD Thesis, 2006

2004

Estimation of Pure Component Properties. Part 1. Estimation of the Normal Boiling Point of Non-Electrolyte Organic Compounds via Group Contributions and Group Interactions

Nannoolal Y., Rarey J., Ramjugernath D., Cordes W.

Journal

Fluid Phase Equilib., 226, 1, 45 63 (2004)

2003

Extension and Revision of the Group Contribution Method GCVOL for the Prediction of Pure Compound Liquid Densities

Ihmels E.C., Gmehling J.

Journal

Ind.Eng.Chem.Res., 42, 2, 408 412 (2003)

2003

An equation of state and compressed liquid and supercritical densities for sulfur dioxide

Ihmels C.E., Lemmon E.W., Gmehling J.

Journal

Fluid Phase Equilib., 207, 1-2, 111 130 (2003)

2002

A new method for the estimation of the normal boiling point of non-electrolyte organic compounds

Cordes W., Rarey J.

Journal

Fluid Phase Equilib., 201, 19, 409 433 (2002)

1999

Improvement of the Srk Equation of State for Representing Volumetric Properties Fluids Using Dortmund Data Bank